trans-β-Nitrostyrene - CAS 5153-67-3

Technical Data

IUPAC Name:	[(E)-2-nitroethenyl]benzene
Description:	trans-β-Nitrostyrene, and its derivatives such as 3,4-methylenedioxy-β-nitrostyrene (MNS) and 4-O-benzoyl-3-methoxy-β-nitrostyrene (BMNS), has shown to exhibit potent anti-platelet activities and cytotoxicity.
Molecular Weight:	149.15
Molecular Formula:	C8H7NO2
Canonical SMILES:	C1=CC=C(C=C1)C=C[N+](=O)[O-]
InChI:	InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChI Key:	PIAOLBVUVDXHHL-VOTSOKGWSA-N
Boiling Point:	250-260 ℃
Melting Point:	55-58 ℃
Purity:	98 %
Density:	1.177 g/cm³
Solubility:	less than 1 mg/mL at 73 °F
Appearance:	Yellow powder or crystals
Storage:	2-8 ℃
Decomposition:	When heated to decomposition it emits toxic vapors of /oxides of nitrogen
MDL:	MFCD00007402
LogP:	2.45720
Vapor Pressure:	0.01 [mmHg]

GHS Hazard Statement:	H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	149.047678466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	149.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1